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Electronic Structure Calculation and Crystal Structure of Trimethylpyridine Cobalt Chloride Complex

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Title: Electronic Structure Calculation and Crystal Structure of Trimethylpyridine Cobalt Chloride Complex

Authors: Tao Deng

Journal: Pakistan Journal of Scientific and Industrial Research (Series A: Physical Sciences)

HEC Recognition History
Category From To
Y 2023-07-01 2024-09-30
Y 2022-07-01 2023-06-30
Y 2021-07-01 2022-06-30
Y 2020-07-01 2021-06-30
Y 1900-01-01 2005-06-30

Publisher: Pakistan Council of Scientific and Industrial Research

Country: Pakistan

Year: 2017

Volume: 60

Issue: 3

Language: en

DOI: 10.52763/PJSIR.PHYS.SCI.60.3.2017.117.121

Keywords: cobalt complextrimethylpyridinecrystal structureelectronic structure calculationMulliken bond grade

Categories
Computational Chemistry (117) Crystallography (64) Spectroscopy (420) Inorganic Chemistry (231) Coordination Chemistry (111)

Abstract

The new complex of 2, 4, 6-trimethylpyridine (TMPy) cobalt chloride consists of CoCl4 anionsand trimethylpyridine cations by ionic electrostatic force. This complex belongs in space group of P21/c,having crystalline parameters of a = 8.915, b = 17.339, c = 13.945 Å, b = 102.54°, Z = 4 and Dm = 1.37Mg·m. Electronic structure calculation results indicated stronger covalence of (CoCl4)2- and demonstratedthat the coordination compound of CoCl4·(HTMPy)2 is very stable. There are positive charges on C2, C4and C6 positions, and negative charges on C3 and C5 positions in pyridine ring. Mulliken bond grade andatom net charge were derived.

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